8-[4,4-bis(4-fluorophenyl)but-3-enyl]-3-(4-chlorophenyl)-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C30H27ClF2N2O2 — CID 19887365

IUPAC8-[4,4-bis(4-fluorophenyl)but-3-enyl]-3-(4-chlorophenyl)-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC=C1N(c2ccc(Cl)cc2)C(=O)OC12CCN(CCC=C(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C30H27ClF2N2O2/c1-21-30(37-29(36)35(21)27-14-8-24(31)9-15-27)16-19-34(20-17-30)18-2-3-28(22-4-10-25(32)11-5-22)23-6-12-26(33)13-7-23/h3-15H,1-2,16-20H2
InChIKeyPAKHXPGJLMFZCD-UHFFFAOYSA-N
MW521.01 g/mol
LogP7.45
Rot. Bonds6

About 8-[4,4-bis(4-fluorophenyl)but-3-enyl]-3-(4-chlorophenyl)-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one

8-[4,4-bis(4-fluorophenyl)but-3-enyl]-3-(4-chlorophenyl)-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 19887365) has the molecular formula C30H27ClF2N2O2 and a molecular weight of 521.01 g/mol. Its IUPAC name is 8-[4,4-bis(4-fluorophenyl)but-3-enyl]-3-(4-chlorophenyl)-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[4,4-bis(4-fluorophenyl)but-3-enyl]-3-(4-chlorophenyl)-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID19887365
Molecular FormulaC30H27ClF2N2O2
Molecular Weight521.01 g/mol
Exact Mass520.17
IUPAC Name8-[4,4-bis(4-fluorophenyl)but-3-enyl]-3-(4-chlorophenyl)-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESC=C1N(c2ccc(Cl)cc2)C(=O)OC12CCN(CCC=C(c1ccc(F)cc1)c1ccc(F)cc1)CC2
InChIInChI=1S/C30H27ClF2N2O2/c1-21-30(37-29(36)35(21)27-14-8-24(31)9-15-27)16-19-34(20-17-30)18-2-3-28(22-4-10-25(32)11-5-22)23-6-12-26(33)13-7-23/h3-15H,1-2,16-20H2
InChIKeyPAKHXPGJLMFZCD-UHFFFAOYSA-N
XLogP7.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.01
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methylidene-3-phenyl-8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 3077245
8-[2-(4-chlorophenyl)ethyl]-3-methyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 3077268
8-[2-(4-fluorophenyl)ethyl]-3-methyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 3077258
8-[4,4-bis(4-fluorophenyl)but-3-enyl]-4-hydroxy-4-methyl-3-naphthalen-1-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 19887462
8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-3-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 3077237
[(Z)-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)but-1-enyl] [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] carbonate
CID 162478241
4-[4-(4-chlorophenyl)-4-trimethylsilyloxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 626648
3,8-dibenzyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 19814309
6-[(Z)-1-(4-tert-butylphenyl)-4-pyrrolidin-1-ylbut-1-enyl]-3-chloro-1H-pyridin-2-one
CID 67397661
1-(4-fluorophenyl)-4-[1-(4-fluorophenyl)spiro[1H-2-benzofuran-3,4'-piperidine]-1'-yl]butan-1-one
CID 54014448
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
8-[(4-chlorophenyl)methyl]-1-(4-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 22022233

Frequently Asked Questions

What is the IUPAC name of 8-[4,4-bis(4-fluorophenyl)but-3-enyl]-3-(4-chlorophenyl)-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[4,4-bis(4-fluorophenyl)but-3-enyl]-3-(4-chlorophenyl)-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 19887365) is 8-[4,4-bis(4-fluorophenyl)but-3-enyl]-3-(4-chlorophenyl)-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[4,4-bis(4-fluorophenyl)but-3-enyl]-3-(4-chlorophenyl)-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[4,4-bis(4-fluorophenyl)but-3-enyl]-3-(4-chlorophenyl)-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one is C=C1N(c2ccc(Cl)cc2)C(=O)OC12CCN(CCC=C(c1ccc(F)cc1)c1ccc(F)cc1)CC2.
What is the InChIKey of 8-[4,4-bis(4-fluorophenyl)but-3-enyl]-3-(4-chlorophenyl)-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is PAKHXPGJLMFZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF2N2O2/c1-21-30(37-29(36)35(21)27-14-8-24(31)9-15-27)16-19-34(20-17-30)18-2-3-28(22-4-10-25(32)11-5-22)23-6-12-26(33)13-7-23/h3-15H,1-2,16-20H2.
What are the key properties of 8-[4,4-bis(4-fluorophenyl)but-3-enyl]-3-(4-chlorophenyl)-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
8-[4,4-bis(4-fluorophenyl)but-3-enyl]-3-(4-chlorophenyl)-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 521.01 g/mol, XLogP of 7.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,4-bis(4-fluorophenyl)but-3-enyl]-3-(4-chlorophenyl)-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 19887365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).